(4aS,9bR)-N-(3-fluorophenyl)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carbothioamide

• ChemBase编号: 188856
• 分子式: C20H22FN3S
• 平均质量: 355.4721832
• 单一同位素质量: 355.15184694
• SMILES: N1(C(=S)Nc2cc(F)ccc2)[C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=S)Nc1cccc(c1)F
• InChI: InChI=1S/C20H22FN3S/c1-13-6-7-18-16(10-13)17-12-23(2)9-8-19(17)24(18)20(25)22-15-5-3-4-14(21)11-15/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
• InChIKey: BKNGBUQFFHWDRU-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,9bR)-N-(3-fluorophenyl)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carbothioamide
• IUPAC传统名: (4aS,9bR)-N-(3-fluorophenyl)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indole-5-carbothioamide

登记号

• PubChem SID: 164244766
• PubChem CID: 6557529

理论计算性质

• Acid pKa: 7.8833327
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.5474943
• LogD (pH = 7.4): 3.256218
• Log P: 3.5590096
• 摩尔折射率: 106.3217 cm^3
• 极化性: 39.99986 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds